@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444382 41 43 1 SMALL USER_CHARGES @ATOM 1 Cl1 26.6895 -6.6039 7.6494 Cl 1 noname -0.0718 2 C1 28.0784 -5.8159 7.0795 C.2 1 noname 0.0244 3 C2 28.3823 -5.7428 5.7016 C.2 1 noname 0.0239 4 C3 28.9513 -5.2279 8.0125 C.2 1 noname -0.0074 5 N1 27.5843 -6.2938 4.7536 N.3 1 noname -0.1269 6 C4 29.5632 -5.1018 5.2806 C.2 1 noname 0.0152 7 C5 30.1212 -4.5819 7.5816 C.2 1 noname -0.0099 8 C6 26.4683 -5.7018 4.2477 C.2 1 noname 0.1234 9 C7 30.4481 -4.5088 6.2096 C.2 1 noname -0.0027 10 O1 26.1373 -4.5688 4.6757 O.2 1 noname -0.2701 11 C8 25.6733 -6.3307 3.2538 C.2 1 noname 0.1147 12 C9 31.6341 -3.8628 5.7857 C.2 1 noname 0.0114 13 C10 25.9853 -7.6116 2.7058 C.2 1 noname 0.1282 14 C11 24.5174 -5.6927 2.7638 C.2 1 noname 0.0444 15 O2 32.5180 -3.5538 6.6187 O.2 1 noname -0.2964 16 N2 31.8460 -3.5598 4.4828 N.3 1 noname -0.0801 17 O3 26.9862 -8.2705 3.0629 O.2 1 noname -0.2690 18 N3 25.1913 -8.1755 1.7539 N.3 1 noname -0.1036 19 C12 23.7094 -6.2986 1.7769 C.2 1 noname 0.0279 20 C13 33.0259 -2.9218 4.0208 C.3 1 noname -0.0085 21 C14 24.0753 -7.5645 1.2780 C.2 1 noname 0.0704 22 C15 22.5463 -5.7126 1.2510 C.2 1 noname 0.0389 23 N4 23.3212 -8.1674 0.3310 N.2 1 noname -0.1689 24 N5 21.8323 -6.3665 0.3040 N.2 1 noname -0.1957 25 C16 22.2013 -7.5834 -0.1638 C.2 1 noname 0.1242 26 O4 21.4373 -8.1803 -1.1167 O.3 1 noname -0.2091 27 C17 21.8112 -9.4632 -1.6216 C.3 1 noname 0.0456 28 H1 28.7453 -5.2678 9.0125 H 1 noname 0.0639 29 H2 27.8383 -7.1627 4.4077 H 1 noname 0.1375 30 H3 29.7732 -5.0708 4.2817 H 1 noname 0.0648 31 H4 30.7372 -4.1629 8.2806 H 1 noname 0.0631 32 H5 24.2503 -4.7746 3.1259 H 1 noname 0.0640 33 H6 31.1620 -3.7878 3.8348 H 1 noname 0.1309 34 H7 25.4322 -9.0464 1.4019 H 1 noname 0.1390 35 H8 32.9589 -2.7847 2.9419 H 1 noname 0.0396 36 H9 33.1349 -1.9458 4.4979 H 1 noname 0.0396 37 H10 33.8968 -3.5367 4.2499 H 1 noname 0.0396 38 H11 22.2333 -4.7976 1.5770 H 1 noname 0.0848 39 H12 21.8232 -10.1971 -0.8147 H 1 noname 0.0536 40 H13 22.7991 -9.4131 -2.0836 H 1 noname 0.0536 41 H14 21.0852 -9.7731 -2.3726 H 1 noname 0.0536 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 28 1 8 5 8 1 9 5 29 1 10 6 9 2 11 6 30 1 12 7 9 1 13 7 31 1 14 8 10 2 15 8 11 1 16 9 12 1 17 11 13 1 18 11 14 2 19 12 15 2 20 12 16 1 21 13 17 2 22 13 18 1 23 14 19 1 24 14 32 1 25 16 20 1 26 16 33 1 27 18 21 1 28 18 34 1 29 19 22 1 30 19 21 2 31 20 35 1 32 20 36 1 33 20 37 1 34 21 23 1 35 22 24 2 36 22 38 1 37 23 25 2 38 24 25 1 39 25 26 1 40 26 27 1 41 27 39 1 42 27 40 1 43 27 41 1 @SUBSTRUCTURE 1 noname 1